6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate

C54H103N3O6 — CID 170028109

IUPAC6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate
SMILESCN1CCN(CC(O)CN(CCCCCCOC(=O)OC2CCCCCCCCCCCCCCC2)CCCCCCOC(=O)C2CCCCCCCCCCCCCCC2)CC1
InChIInChI=1S/C54H103N3O6/c1-55-42-44-57(45-43-55)49-51(58)48-56(40-32-24-26-34-46-61-53(59)50-36-28-20-16-12-8-4-2-5-9-13-17-21-29-37-50)41-33-25-27-35-47-62-54(60)63-52-38-30-22-18-14-10-6-3-7-11-15-19-23-31-39-52/h50-52,58H,2-49H2,1H3
InChIKeyJBNNXWUORXNXQW-UHFFFAOYSA-N
MW890.43 g/mol
LogP13.43
Rot. Bonds20

About 6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate

6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate (PubChem CID 170028109) has the molecular formula C54H103N3O6 and a molecular weight of 890.43 g/mol. Its IUPAC name is 6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate.

Molecular Properties

Compound Name6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate
PubChem CID170028109
Molecular FormulaC54H103N3O6
Molecular Weight890.43 g/mol
Exact Mass889.78
IUPAC Name6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate
SMILESCN1CCN(CC(O)CN(CCCCCCOC(=O)OC2CCCCCCCCCCCCCCC2)CCCCCCOC(=O)C2CCCCCCCCCCCCCCC2)CC1
InChIInChI=1S/C54H103N3O6/c1-55-42-44-57(45-43-55)49-51(58)48-56(40-32-24-26-34-46-61-53(59)50-36-28-20-16-12-8-4-2-5-9-13-17-21-29-37-50)41-33-25-27-35-47-62-54(60)63-52-38-30-22-18-14-10-6-3-7-11-15-19-23-31-39-52/h50-52,58H,2-49H2,1H3
InChIKeyJBNNXWUORXNXQW-UHFFFAOYSA-N
XLogP13.43
TPSA91.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500890.43
LogP ≤ 513.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate with MolForge

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Related Compounds

N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylcyclohexanecarboxamide
CID 111695301
1-O-cyclohexyl 3-O-decyl cyclohexane-1,3-dicarboxylate
CID 66984479
dodecyl 1-methylazepane-4-carboxylate
CID 155143217
dodecyl 1-methylpiperidine-4-carboxylate
CID 138584013
2-[4,7-bis(carboxymethyl)-10-[3-(dihexadecylamino)-2-hydroxypropyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
CID 10887610
nonyl cyclopentanecarboxylate
CID 575427
2-[bis[2-(cyclohexanecarbonyloxy)ethyl]amino]ethyl cyclohexanecarboxylate
CID 59203981
2-(dimethylamino)ethyl 1-[2-(4-methylpiperazin-1-yl)ethyl]piperidine-4-carboxylate
CID 118535040
4-(2-aminopropanoyloxy)butyl cyclohexanecarboxylate
CID 123967340
cyclopentyl cyclopropanecarboxylate;ethane
CID 145397481
1-O-(11-methyldodecyl) 4-O-(5-methylhexyl) cyclohexane-1,4-dicarboxylate
CID 91005535
4-methylpentyl cyclopentanecarboxylate
CID 566242

Frequently Asked Questions

What is the IUPAC name of 6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate?
The IUPAC name of 6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate (CID 170028109) is 6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate.
What is the SMILES notation for 6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate?
The canonical SMILES for 6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate is CN1CCN(CC(O)CN(CCCCCCOC(=O)OC2CCCCCCCCCCCCCCC2)CCCCCCOC(=O)C2CCCCCCCCCCCCCCC2)CC1.
What is the InChIKey of 6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate?
The InChIKey is JBNNXWUORXNXQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H103N3O6/c1-55-42-44-57(45-43-55)49-51(58)48-56(40-32-24-26-34-46-61-53(59)50-36-28-20-16-12-8-4-2-5-9-13-17-21-29-37-50)41-33-25-27-35-47-62-54(60)63-52-38-30-22-18-14-10-6-3-7-11-15-19-23-31-39-52/h50-52,58H,2-49H2,1H3.
What are the key properties of 6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate?
6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate has a molecular weight of 890.43 g/mol, XLogP of 13.43, 20 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-cyclohexadecyloxycarbonyloxyhexyl-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]amino]hexyl cyclohexadecanecarboxylate is sourced from PubChem (CID 170028109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).